生姜(Zingiber Officinale)作为急性冠状动脉综合征候选药物的硅化合物分析

James Ibrahim, D. Laksmitawati, E. Mulatsari, E. Mumpuni
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摘要

根据世界卫生组织和其他权威卫生组织的数据,心脏病是世界上导致死亡人数最多的疾病之一,其中包括急性冠状动脉综合征,预计到 2020 年患者人数将达到 1.26 亿。本研究采用硅学方法,通过改变 HMG-CoA 还原酶、PPAR-α、PPAR-γ、NPC1L1、β1-AR、ACE 和 P2Y12R 的活性,研究如何将人参中的植物成分作为治疗急性冠脉综合征的药物。本研究使用 Molegro Virtual Docker 6.0 作为工具,通过对接计算方法对化合物进行分析,同时还利用了蛋白质数据库(PDB)文件:1HWK、2ZNN、4EMA、4AMJ、2YDM、4PXZ 和 7DFZ。为了使配体的能量最小化,还使用了 Chemdraw 3D。此外,为了分析药代动力学方面的问题,本研究使用 pkCSM 和 SwissADME 预测了各方面的一些参数,最后使用 YASARA 的动态分子方法完成了研究。
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In Silico Compounds Analysis in Ginger (Zingiber Officinale) as Candidate for Acute Coronary Syndrome Medication
Based on the World Health Organization and other authorized health organizations, heart disease is one of the diseases with the largest contributor to death in the world, including Acute Coronary Syndrome with an estimated number of patients of 126 million in 2020. This research entails phytoconstituents of Zingiber officinale as possible Acute Coronary Syndrome medication with in silico methods by altering the activity of HMG-CoA Reductase, PPAR-α, PPAR-γ, NPC1L1, β1-AR, ACE and P2Y12R. This research used Molegro Virtual Docker 6.0 as tool to analyze the compounds with docking computation approach and also utilize Protein Data Bank (PDB) files : 1HWK, 2ZNN, 4EMA, 4AMJ, 2YDM, 4PXZ and 7DFZ. Chemdraw 3D was used in order to minimize the ligand’s energy. Furthermore, to analyze the pharmacokinetics aspects, this study involved pkCSM and SwissADME to predict a few parameters in each aspect, and finalized the research with Dynamic Molecular approach with YASARA.
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